Project name: 321

Chain sequence(s)	A: AAVALTVSQLNEIQSLLSGLLTPSSTALQPVTLSYAEVSQTFDKIDALIAGIDLSQLTSALSLMSASSIQSLLSLLQQYNDIKPSASLNSLISSIQSFLA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/87d2412b2f0b310/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.9939
• Maximal score value: 1.8615
• Average score: -0.3553
• Total score value: -35.5317

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	A	A	0.6207
2	A	A	0.4716
3	V	A	0.7672
4	A	A	1.1786
5	L	A	1.3800
6	T	A	0.0000
7	V	A	0.5376
8	S	A	-0.2025
9	Q	A	-0.4964
10	L	A	0.0000
11	N	A	-1.4716
12	E	A	-1.7643
13	I	A	0.0000
14	Q	A	-0.9393
15	S	A	-0.8456
16	L	A	-0.3574
17	L	A	0.0000
18	S	A	-0.2372
19	G	A	-0.2381
20	L	A	0.5754
21	L	A	0.1639
22	T	A	-0.1064
23	P	A	-0.5432
24	S	A	-0.4587
25	S	A	-0.3584
26	T	A	-0.0732
27	A	A	0.3217
28	L	A	1.0824
29	Q	A	-0.2507
30	P	A	0.4153
31	V	A	1.8615
32	T	A	0.9012
33	L	A	0.9749
34	S	A	0.5175
35	Y	A	0.9826
36	A	A	-0.2868
37	E	A	-1.4624
38	V	A	-0.5282
39	S	A	-1.1879
40	Q	A	-2.4662
41	T	A	-1.5255
42	F	A	-1.6999
43	D	A	-2.9939
44	K	A	-2.3175
45	I	A	0.0000
46	D	A	-2.0700
47	A	A	-1.1575
48	L	A	-0.8592
49	I	A	0.0000
50	A	A	-0.6006
51	G	A	-0.7871
52	I	A	0.0000
53	D	A	-1.1428
54	L	A	-0.4542
55	S	A	-0.5347
56	Q	A	-0.3749
57	L	A	0.0000
58	T	A	0.1766
59	S	A	0.2911
60	A	A	0.0000
61	L	A	0.0000
62	S	A	0.6722
63	L	A	1.5320
64	M	A	0.5767
65	S	A	-0.0715
66	A	A	-0.1838
67	S	A	-0.6805
68	S	A	-0.7294
69	I	A	0.0000
70	Q	A	-1.2807
71	S	A	-0.7793
72	L	A	0.0000
73	L	A	0.0000
74	S	A	-0.8706
75	L	A	-0.5604
76	L	A	0.0000
77	Q	A	-1.7813
78	Q	A	-1.6745
79	Y	A	0.0000
80	N	A	-1.9646
81	D	A	-2.2656
82	I	A	-0.8743
83	K	A	-1.6193
84	P	A	-1.6487
85	S	A	-1.0198
86	A	A	-0.4765
87	S	A	-0.5837
88	L	A	0.0000
89	N	A	-1.3388
90	S	A	-0.6676
91	L	A	0.0000
92	I	A	0.0000
93	S	A	-0.6270
94	S	A	-0.2306
95	I	A	0.0000
96	Q	A	-0.5215
97	S	A	-0.0006
98	F	A	0.7114
99	L	A	0.6088
100	A	A	0.3903

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0633	2.7854
4.5	0.0067	2.7854
5.0	-0.0594	2.7854
5.5	-0.1257	2.7854
6.0	-0.185	2.7854
6.5	-0.2338	2.7854
7.0	-0.2721	2.7854
7.5	-0.3028	2.7854
8.0	-0.3277	2.7854
8.5	-0.3456	2.7854
9.0	-0.3536	2.7854